1-(3-chloro-2-hydroxyphenyl)-3-(cyclohexylmethyl)-1-sulfanylurea

C14H19ClN2O2S — CID 87653905

IUPAC1-(3-chloro-2-hydroxyphenyl)-3-(cyclohexylmethyl)-1-sulfanylurea
SMILESO=C(NCC1CCCCC1)N(S)c1cccc(Cl)c1O
InChIInChI=1S/C14H19ClN2O2S/c15-11-7-4-8-12(13(11)18)17(20)14(19)16-9-10-5-2-1-3-6-10/h4,7-8,10,18,20H,1-3,5-6,9H2,(H,16,19)
InChIKeyOLMCZIKNXIBGGR-UHFFFAOYSA-N
MW314.84 g/mol
LogP3.99
Rot. Bonds3

About 1-(3-chloro-2-hydroxyphenyl)-3-(cyclohexylmethyl)-1-sulfanylurea

1-(3-chloro-2-hydroxyphenyl)-3-(cyclohexylmethyl)-1-sulfanylurea (PubChem CID 87653905) has the molecular formula C14H19ClN2O2S and a molecular weight of 314.84 g/mol. Its IUPAC name is 1-(3-chloro-2-hydroxyphenyl)-3-(cyclohexylmethyl)-1-sulfanylurea.

Molecular Properties

Compound Name1-(3-chloro-2-hydroxyphenyl)-3-(cyclohexylmethyl)-1-sulfanylurea
PubChem CID87653905
Molecular FormulaC14H19ClN2O2S
Molecular Weight314.84 g/mol
Exact Mass314.09
IUPAC Name1-(3-chloro-2-hydroxyphenyl)-3-(cyclohexylmethyl)-1-sulfanylurea
SMILESO=C(NCC1CCCCC1)N(S)c1cccc(Cl)c1O
InChIInChI=1S/C14H19ClN2O2S/c15-11-7-4-8-12(13(11)18)17(20)14(19)16-9-10-5-2-1-3-6-10/h4,7-8,10,18,20H,1-3,5-6,9H2,(H,16,19)
InChIKeyOLMCZIKNXIBGGR-UHFFFAOYSA-N
XLogP3.99
TPSA52.57 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.84
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-hydroxyphenyl)-3-(cyclohexylmethyl)-1-sulfanylurea?
The IUPAC name of 1-(3-chloro-2-hydroxyphenyl)-3-(cyclohexylmethyl)-1-sulfanylurea (CID 87653905) is 1-(3-chloro-2-hydroxyphenyl)-3-(cyclohexylmethyl)-1-sulfanylurea.
What is the SMILES notation for 1-(3-chloro-2-hydroxyphenyl)-3-(cyclohexylmethyl)-1-sulfanylurea?
The canonical SMILES for 1-(3-chloro-2-hydroxyphenyl)-3-(cyclohexylmethyl)-1-sulfanylurea is O=C(NCC1CCCCC1)N(S)c1cccc(Cl)c1O.
What is the InChIKey of 1-(3-chloro-2-hydroxyphenyl)-3-(cyclohexylmethyl)-1-sulfanylurea?
The InChIKey is OLMCZIKNXIBGGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O2S/c15-11-7-4-8-12(13(11)18)17(20)14(19)16-9-10-5-2-1-3-6-10/h4,7-8,10,18,20H,1-3,5-6,9H2,(H,16,19).
What are the key properties of 1-(3-chloro-2-hydroxyphenyl)-3-(cyclohexylmethyl)-1-sulfanylurea?
1-(3-chloro-2-hydroxyphenyl)-3-(cyclohexylmethyl)-1-sulfanylurea has a molecular weight of 314.84 g/mol, XLogP of 3.99, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-hydroxyphenyl)-3-(cyclohexylmethyl)-1-sulfanylurea is sourced from PubChem (CID 87653905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).